Published April 29, 2026
| Version v1.0
Dataset
Open
MELTUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of MELTUT. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806025414 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.088 |
| E(S2) SA-CASSCF / eV | 5.93 |
| E(T1) SA-CASSCF / eV | 2.941 |
| E(T2) SA-CASSCF / eV | 3.142 |
| f(S1) SA-CASSCF | 3.69e-05 |
| f(S2) SA-CASSCF | 0.696801264 |
| E(S1) SC-NEVPT2 / eV | 3.236 |
| E(S2) SC-NEVPT2 / eV | 4.309 |
| E(T1) SC-NEVPT2 / eV | 3.12 |
| E(T2) SC-NEVPT2 / eV | 3.395 |
| f(S1) SC-NEVPT2 | 3.87e-05 |
| f(S2) SC-NEVPT2 | 0.506359586 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MELTUT |
| SMILES | Cc1cccc(c1)C(=O)NC(=S)Nc1cccc(C)n1 |
| InChI | InChI=1S/C15H15N3OS/c1-10-5-3-7-12(9-10)14(19)18-15(20)17-13-8-4-6-11(2)16-13/h3-9H,1-2H3,(H2,16,17,18,19,20) |
| Molecular Formula | C15 H15 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MELTUT&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |